3-iodo-5-nitropyridin-2-ol

• ChemBase ID: 32436
• Molecular Formular: C5H3IN2O3
• Molecular Mass: 265.99339
• Monoisotopic Mass: 265.91883997
• SMILES: c1(cnc(c(c1)I)O)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cnc(c(c1)I)O
• InChI: InChI=1S/C5H3IN2O3/c6-4-1-3(8(10)11)2-7-5(4)9/h1-2H,(H,7,9)
• InChIKey: DPHDSYLWPVMRTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-5-nitropyridin-2-ol
• IUPAC Traditional name: 3-iodo-5-nitropyridin-2-ol
• Synonyms: 3-Iodo-5-nitropyridin-2-ol; 2-HYDROXY-3-IODO-5-NITROPYRIDINE; 2-Hydroxy-3-iodo-5-nitropyridine; 2-羟基-3-碘-5-硝基吡啶

Database IDs

• CAS Number: 25391-58-6
• MDL Number: MFCD06008303
• PubChem SID: 160995743; 24883164
• PubChem CID: 11780423

CALCULATED PROPERTIES

• Acid pKa: 7.8713474
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9135808
• LogD (pH = 7.4): 1.7913405
• Log P: 1.9153943
• Molar Refractivity: 45.8785 cm^3
• Polarizability: 17.5642 Å^3
• Polar Surface Area: 76.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203-207 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41
• Safety Statements: 26-39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C5H3IN2O3

DETAILS

Sigma Aldrich - 642010

Packaging
1, 10 g in glass bottle